N-(2-butylpyrazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

C20H25N5O2S2 — CID 55674398

About N-(2-butylpyrazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide

N-(2-butylpyrazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (PubChem CID 55674398) has the molecular formula C20H25N5O2S2 and a molecular weight of 431.59 g/mol. Its IUPAC name is N-(2-butylpyrazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-butylpyrazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• PubChem CID: 55674398
• Molecular Formula: C20H25N5O2S2
• Molecular Weight: 431.59 g/mol
• Exact Mass: 431.14
• IUPAC Name: N-(2-butylpyrazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
• SMILES: CCCCn1nccc1NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C20H25N5O2S2/c1-2-3-10-25-16(8-9-21-25)24-17(26)12-28-11-15-22-19(27)18-13-6-4-5-7-14(13)29-20(18)23-15/h8-9H,2-7,10-12H2,1H3,(H,24,26)(H,22,23,27)
• InChIKey: FJRUDEJQBOONTC-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.59
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-butylpyrazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The IUPAC name of N-(2-butylpyrazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide (CID 55674398) is N-(2-butylpyrazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide.

What is the SMILES notation for N-(2-butylpyrazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The canonical SMILES for N-(2-butylpyrazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is CCCCn1nccc1NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.

What is the InChIKey of N-(2-butylpyrazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

The InChIKey is FJRUDEJQBOONTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S2/c1-2-3-10-25-16(8-9-21-25)24-17(26)12-28-11-15-22-19(27)18-13-6-4-5-7-14(13)29-20(18)23-15/h8-9H,2-7,10-12H2,1H3,(H,24,26)(H,22,23,27).

What are the key properties of N-(2-butylpyrazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide?

N-(2-butylpyrazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide has a molecular weight of 431.59 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-butylpyrazol-3-yl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 55674398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).